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PUBCHEM-ZINC00081326

 MMsINC code: MMs02631931
Type: Neutral
Formula: C18H15N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2C(=O)N)c1C
InChI:   InChI=1/C18H15N3O3/c1-11-15(16(21-24-11)12-7-3-2-4-8-12)18(23)20-14-10-6-5-9-13(14)17(19)22/h2-10H,1H3,(H2,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=93.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.96191  SlogP: 3.00122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134978  Sterimol/B1: 2.41891  Sterimol/B2: 3.12358  Sterimol/B3: 4.94521
  Sterimol/B4: 8.87947  Sterimol/L: 14.1804 
 
 Surface and Volume Properties
  Accessible surface: 545.705  Positive charged surface: 284.869  Negative charged surface: 260.836  Volume: 298.5
  Hydrophobic surface: 405.499  Hydrophilic surface: 140.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.